Spektraris NMR
Tubocapsenolide A
Common Name: Tubocapsenolide A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O6/c1-13-10-20(33-25(32)14(13)2)15(3)26(4)18-6-7-19-17(16(18)11-23(26)31)12-24-28(34-24)22(30)9-8-21(29)27(19,28)5/h8-9,15,17,19-20,22-24,30-31H,6-7,10-12H2,1-5H3/t15-,17+,19+,20-,22+,23-,24-,26+,27+,28-/m1/s1
InChIKey: InChIKey=ZZCMFFGGLCGPHY-RODDKVAYSA-N
Formula: C28H36O6
Molecular Weight: 468.582902
Exact Mass: 468.251189
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Hsieh, P.W., Huang, Z.Y., Chen, J.H., Chang, F.R., Wu, C.C., Yang, Y.L., Chiang, M.Y., Yen, M.H., Chen, S.L., Yen, H.F., Lubken, T., Hung, W.C., Wu, Y.C. J Nat Prod (2007) 70, 747-53
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 202.4 |
| 2 (CH) | 132.2 |
| 3 (CH) | 145.5 |
| 4 (CH) | 70.1 |
| 5 (C) | 64.8 |
| 6 (CH) | 60.1 |
| 7 (CH2) | 30.9 |
| 8 (CH) | 31.1 |
| 9 (CH) | 44.1 |
| 10 (C) | 48.4 |
| 11 (CH2) | 23.2 |
| 12 (CH2) | 24.4 |
| 13 (C) | 140.3 |
| 14 (C) | 134.8 |
| 15 (CH2) | 41.6 |
| 16 (CH) | 81.6 |
| 17 (C) | 53 |
| 18 (CH3) | 25.3 |
| 19 (CH3) | 16.2 |
| 20 (CH) | 42.2 |
| 21 (CH3) | 11.8 |
| 22 (CH) | 78.7 |
| 23 (CH2) | 32.8 |
| 24 (C) | 149.9 |
| 25 (C) | 121.9 |
| 26 (C) | 166.9 |
| 27 (CH3) | 12.1 |
| 28 (CH3) | 20.2 |
